1-(2-methylsulfonylethylsulfonyl)azepane

C9H19NO4S2 — CID 64592112

IUPAC1-(2-methylsulfonylethylsulfonyl)azepane
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H19NO4S2/c1-15(11,12)8-9-16(13,14)10-6-4-2-3-5-7-10/h2-9H2,1H3
InChIKeySXBQDWIAASMSOH-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.24
Rot. Bonds4

About 1-(2-methylsulfonylethylsulfonyl)azepane

1-(2-methylsulfonylethylsulfonyl)azepane (PubChem CID 64592112) has the molecular formula C9H19NO4S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)azepane.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)azepane
PubChem CID64592112
Molecular FormulaC9H19NO4S2
Molecular Weight269.39 g/mol
Exact Mass269.08
IUPAC Name1-(2-methylsulfonylethylsulfonyl)azepane
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H19NO4S2/c1-15(11,12)8-9-16(13,14)10-6-4-2-3-5-7-10/h2-9H2,1H3
InChIKeySXBQDWIAASMSOH-UHFFFAOYSA-N
XLogP0.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
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2-(azepan-1-ylsulfonyl)ethanamine
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2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
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CID 101272185
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
N-(2-pyrrolidin-1-ylsulfonylethyl)methanesulfonamide
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1-(2-pyrrolidin-1-ylethylsulfonyl)piperidine
CID 90877511
2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
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CID 91417468

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfonyl)azepane?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)azepane (CID 64592112) is 1-(2-methylsulfonylethylsulfonyl)azepane.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)azepane?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)azepane is CS(=O)(=O)CCS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)azepane?
The InChIKey is SXBQDWIAASMSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S2/c1-15(11,12)8-9-16(13,14)10-6-4-2-3-5-7-10/h2-9H2,1H3.
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)azepane?
1-(2-methylsulfonylethylsulfonyl)azepane has a molecular weight of 269.39 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)azepane is sourced from PubChem (CID 64592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).